Natural Product: NPC7613

Natural Product ID:  NPC7613
Common Name:   Caseamembrin E
IUPAC Name:   [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
Synonyms:   caseamembrin E
Molecular Formula:   C29H42O8
Standard InCHIKey:  UCTQGEZEUWGOLP-NKFLEMPSSA-N
Standard InCHI:  InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,14,17-18,21,23-24,26-27,32H,1,3,10-13,15H2,2,4-8H3/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m0/s1
Canonical SMILES:  C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@H]([C@]23[C@@H]1C[C@@H](OC(=O)C(CC)C)C=C3[C@@H](O[C@@H]2OC(=O)C)OC(=O)C)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO24498 Casearia membranacea Species Salicaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT306 Cell Line PC-3 Homo sapiens IC50 = 2900 nM 15043402
NPT2 Others Unspecified IC50 = 2600 nM 15043402

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC7613 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC7644
1.0 High Similarity NPC127933
1.0 High Similarity NPC475889
0.9896 High Similarity NPC470321
0.9896 High Similarity NPC201880
0.9896 High Similarity NPC81567
0.9896 High Similarity NPC473207
0.9896 High Similarity NPC264867
0.9895 High Similarity NPC238397
0.9895 High Similarity NPC471363
0.9792 High Similarity NPC134270
0.9694 High Similarity NPC125423
0.9694 High Similarity NPC88013
0.9694 High Similarity NPC184512
0.9596 High Similarity NPC48548
0.9596 High Similarity NPC217921
0.9596 High Similarity NPC311223
0.9596 High Similarity NPC135015
0.9596 High Similarity NPC128795
0.9592 High Similarity NPC252296
0.9579 High Similarity NPC471366
0.9579 High Similarity NPC318917
0.9579 High Similarity NPC472186
0.9579 High Similarity NPC476800
0.95 High Similarity NPC40728
0.95 High Similarity NPC316974
0.9479 High Similarity NPC473545
0.9479 High Similarity NPC472187
0.9479 High Similarity NPC473204
0.9474 High Similarity NPC472188
0.9406 High Similarity NPC119550
0.9368 High Similarity NPC171598
0.93 High Similarity NPC109376
0.9263 High Similarity NPC471362
0.9263 High Similarity NPC472189
0.9263 High Similarity NPC471372
0.9208 High Similarity NPC470024
0.9208 High Similarity NPC224660
0.92 High Similarity NPC218158
0.92 High Similarity NPC172867
0.9072 High Similarity NPC98112
0.9029 High Similarity NPC316708
0.8958 High Similarity NPC88507
0.8942 High Similarity NPC17791
0.8942 High Similarity NPC470026
0.8889 High Similarity NPC477972
0.8889 High Similarity NPC477971
0.8889 High Similarity NPC20113
0.8889 High Similarity NPC161527
0.8889 High Similarity NPC228251
0.8889 High Similarity NPC219285
0.8889 High Similarity NPC477968
0.8857 High Similarity NPC317460
0.8857 High Similarity NPC470025
0.8857 High Similarity NPC321272
0.8857 High Similarity NPC328074
0.8776 High Similarity NPC311166
0.8774 High Similarity NPC470027
0.8737 High Similarity NPC470819
0.8646 High Similarity NPC471371
0.8646 High Similarity NPC471370
0.8646 High Similarity NPC470817
0.8627 High Similarity NPC120009
0.86 High Similarity NPC473154
0.8586 High Similarity NPC8954
0.8586 High Similarity NPC94905
0.8558 High Similarity NPC293512
0.8557 High Similarity NPC477574
0.8544 High Similarity NPC222161
0.8485 Intermediate Similarity NPC135224
0.8485 Intermediate Similarity NPC471786
0.8485 Intermediate Similarity NPC100892
0.8485 Intermediate Similarity NPC477970
0.8485 Intermediate Similarity NPC37603
0.8485 Intermediate Similarity NPC477969
0.8469 Intermediate Similarity NPC99653
0.8462 Intermediate Similarity NPC239961
0.8462 Intermediate Similarity NPC82251
0.8454 Intermediate Similarity NPC469403
0.8447 Intermediate Similarity NPC132395
0.8447 Intermediate Similarity NPC471364
0.8447 Intermediate Similarity NPC471365
0.8438 Intermediate Similarity NPC263079
0.8431 Intermediate Similarity NPC280991
0.8431 Intermediate Similarity NPC198992
0.8426 Intermediate Similarity NPC474410
0.8426 Intermediate Similarity NPC293658
0.8426 Intermediate Similarity NPC157441
0.8426 Intermediate Similarity NPC264153
0.8416 Intermediate Similarity NPC474440
0.84 Intermediate Similarity NPC165632
0.8396 Intermediate Similarity NPC206618
0.8384 Intermediate Similarity NPC189513
0.8381 Intermediate Similarity NPC475074
0.8381 Intermediate Similarity NPC472390
0.8378 Intermediate Similarity NPC122971
0.8367 Intermediate Similarity NPC124374
0.8365 Intermediate Similarity NPC470768
0.8351 Intermediate Similarity NPC261320
0.8333 Intermediate Similarity NPC194951
0.8333 Intermediate Similarity NPC473125
0.8333 Intermediate Similarity NPC324841
0.8333 Intermediate Similarity NPC12046
0.8318 Intermediate Similarity NPC83005
0.8317 Intermediate Similarity NPC91197
0.8317 Intermediate Similarity NPC96597
0.8317 Intermediate Similarity NPC125551
0.8317 Intermediate Similarity NPC239547
0.8317 Intermediate Similarity NPC309503
0.8317 Intermediate Similarity NPC155319
0.8302 Intermediate Similarity NPC38948
0.83 Intermediate Similarity NPC286612
0.83 Intermediate Similarity NPC230347
0.83 Intermediate Similarity NPC275310
0.8288 Intermediate Similarity NPC473617
0.8288 Intermediate Similarity NPC473828
0.8286 Intermediate Similarity NPC470767
0.8286 Intermediate Similarity NPC470763
0.8269 Intermediate Similarity NPC471886
0.8269 Intermediate Similarity NPC471450
0.8269 Intermediate Similarity NPC471885
0.8269 Intermediate Similarity NPC45897
0.8269 Intermediate Similarity NPC471888
0.8269 Intermediate Similarity NPC471887
0.8265 Intermediate Similarity NPC220216
0.8265 Intermediate Similarity NPC48732
0.8257 Intermediate Similarity NPC311592
0.8257 Intermediate Similarity NPC49413
0.8257 Intermediate Similarity NPC44298
0.8257 Intermediate Similarity NPC40133
0.8257 Intermediate Similarity NPC473128
0.8257 Intermediate Similarity NPC75167
0.8257 Intermediate Similarity NPC290608
0.8247 Intermediate Similarity NPC69713
0.8246 Intermediate Similarity NPC41129
0.8235 Intermediate Similarity NPC477928
0.8235 Intermediate Similarity NPC216478
0.8218 Intermediate Similarity NPC221801
0.8218 Intermediate Similarity NPC211810
0.8218 Intermediate Similarity NPC284194
0.8218 Intermediate Similarity NPC471765
0.8214 Intermediate Similarity NPC470914
0.8214 Intermediate Similarity NPC477071
0.82 Intermediate Similarity NPC472416
0.82 Intermediate Similarity NPC472360
0.8182 Intermediate Similarity NPC181145
0.8173 Intermediate Similarity NPC476471
0.8173 Intermediate Similarity NPC470571
0.8173 Intermediate Similarity NPC31058
0.8173 Intermediate Similarity NPC37207
0.8173 Intermediate Similarity NPC472552
0.8173 Intermediate Similarity NPC471482
0.8173 Intermediate Similarity NPC121423
0.8173 Intermediate Similarity NPC469606
0.8173 Intermediate Similarity NPC475344
0.8173 Intermediate Similarity NPC300399
0.8173 Intermediate Similarity NPC471889
0.8173 Intermediate Similarity NPC273005
0.8163 Intermediate Similarity NPC246028
0.8148 Intermediate Similarity NPC177047
0.8144 Intermediate Similarity NPC471779
0.8144 Intermediate Similarity NPC102640
0.8137 Intermediate Similarity NPC473244
0.8131 Intermediate Similarity NPC325054
0.8125 Intermediate Similarity NPC119001
0.8119 Intermediate Similarity NPC13924
0.8119 Intermediate Similarity NPC276110
0.8113 Intermediate Similarity NPC469607
0.8113 Intermediate Similarity NPC127609
0.8108 Intermediate Similarity NPC207637
0.81 Intermediate Similarity NPC472812
0.8095 Intermediate Similarity NPC23584
0.8095 Intermediate Similarity NPC474124
0.8095 Intermediate Similarity NPC281378
0.8091 Intermediate Similarity NPC473159
0.8077 Intermediate Similarity NPC477717
0.8077 Intermediate Similarity NPC475617
0.8077 Intermediate Similarity NPC472554
0.807 Intermediate Similarity NPC476204
0.807 Intermediate Similarity NPC170084
0.8056 Intermediate Similarity NPC31522
0.8056 Intermediate Similarity NPC112457
0.8041 Intermediate Similarity NPC102996
0.8037 Intermediate Similarity NPC33053
0.8037 Intermediate Similarity NPC475781
0.8036 Intermediate Similarity NPC473968
0.8036 Intermediate Similarity NPC23046
0.8036 Intermediate Similarity NPC473405
0.8036 Intermediate Similarity NPC474483
0.8036 Intermediate Similarity NPC203862
0.8021 Intermediate Similarity NPC471367
0.802 Intermediate Similarity NPC104925
0.802 Intermediate Similarity NPC182826
0.802 Intermediate Similarity NPC298973
0.802 Intermediate Similarity NPC211238
0.802 Intermediate Similarity NPC470255
0.802 Intermediate Similarity NPC96736
0.802 Intermediate Similarity NPC250075
0.802 Intermediate Similarity NPC105490
0.802 Intermediate Similarity NPC57117

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC7613 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7963 Intermediate Similarity NPD6686 Approved
0.7885 Intermediate Similarity NPD7638 Approved
0.781 Intermediate Similarity NPD7639 Approved
0.781 Intermediate Similarity NPD7640 Approved
0.7759 Intermediate Similarity NPD7503 Approved
0.7652 Intermediate Similarity NPD7328 Approved
0.7652 Intermediate Similarity NPD7327 Approved
0.7607 Intermediate Similarity NPD8033 Approved
0.7607 Intermediate Similarity NPD8513 Phase 3
0.7607 Intermediate Similarity NPD8517 Approved
0.7607 Intermediate Similarity NPD8515 Approved
0.7607 Intermediate Similarity NPD8516 Approved
0.7586 Intermediate Similarity NPD7516 Approved
0.7547 Intermediate Similarity NPD4225 Approved
0.7521 Intermediate Similarity NPD8377 Approved
0.7521 Intermediate Similarity NPD8294 Approved
0.75 Intermediate Similarity NPD7507 Approved
0.7458 Intermediate Similarity NPD8379 Approved
0.7458 Intermediate Similarity NPD8378 Approved
0.7458 Intermediate Similarity NPD8296 Approved
0.7458 Intermediate Similarity NPD8380 Approved
0.7458 Intermediate Similarity NPD8335 Approved
0.7411 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD7319 Approved
0.7308 Intermediate Similarity NPD7637 Suspended
0.7304 Intermediate Similarity NPD8133 Approved
0.73 Intermediate Similarity NPD6400 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD5778 Approved
0.7238 Intermediate Similarity NPD5779 Approved
0.7232 Intermediate Similarity NPD6412 Phase 2
0.7222 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7217 Intermediate Similarity NPD6882 Approved
0.7182 Intermediate Similarity NPD7632 Discontinued
0.7119 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD6370 Approved
0.7105 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD7736 Approved
0.7091 Intermediate Similarity NPD5344 Discontinued
0.7075 Intermediate Similarity NPD6399 Phase 3
0.7049 Intermediate Similarity NPD8328 Phase 3
0.7048 Intermediate Similarity NPD7838 Discovery
0.7043 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD8074 Phase 3
0.7016 Intermediate Similarity NPD8293 Discontinued
0.7 Intermediate Similarity NPD6648 Approved
0.6992 Remote Similarity NPD7492 Approved
0.6983 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6981 Remote Similarity NPD6411 Approved
0.6975 Remote Similarity NPD7115 Discovery
0.6942 Remote Similarity NPD6054 Approved
0.6935 Remote Similarity NPD6616 Approved
0.6893 Remote Similarity NPD1694 Approved
0.6887 Remote Similarity NPD46 Approved
0.6887 Remote Similarity NPD6698 Approved
0.688 Remote Similarity NPD7078 Approved
0.687 Remote Similarity NPD6899 Approved
0.687 Remote Similarity NPD6881 Approved
0.6852 Remote Similarity NPD7748 Approved
0.6842 Remote Similarity NPD5739 Approved
0.6842 Remote Similarity NPD6675 Approved
0.6842 Remote Similarity NPD6402 Approved
0.6842 Remote Similarity NPD7128 Approved
0.6838 Remote Similarity NPD6650 Approved
0.6838 Remote Similarity NPD6649 Approved
0.6833 Remote Similarity NPD6009 Approved
0.6822 Remote Similarity NPD7515 Phase 2
0.6818 Remote Similarity NPD7902 Approved
0.681 Remote Similarity NPD6373 Approved
0.681 Remote Similarity NPD6372 Approved
0.6803 Remote Similarity NPD6059 Approved
0.6796 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6792 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6792 Remote Similarity NPD6101 Approved
0.6783 Remote Similarity NPD5697 Approved
0.6783 Remote Similarity NPD5954 Clinical (unspecified phase)
0.678 Remote Similarity NPD6053 Discontinued
0.678 Remote Similarity NPD8297 Approved
0.6774 Remote Similarity NPD6067 Discontinued
0.6762 Remote Similarity NPD4251 Approved
0.6762 Remote Similarity NPD4250 Approved
0.6752 Remote Similarity NPD6883 Approved
0.6752 Remote Similarity NPD7290 Approved
0.6752 Remote Similarity NPD7102 Approved
0.6748 Remote Similarity NPD6016 Approved
0.6748 Remote Similarity NPD6015 Approved
0.6724 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6724 Remote Similarity NPD7320 Approved
0.6699 Remote Similarity NPD6695 Phase 3
0.6696 Remote Similarity NPD6008 Approved
0.6695 Remote Similarity NPD6847 Approved
0.6695 Remote Similarity NPD6617 Approved
0.6695 Remote Similarity NPD6869 Approved
0.6695 Remote Similarity NPD8130 Phase 1
0.6694 Remote Similarity NPD5988 Approved
0.6667 Remote Similarity NPD6014 Approved
0.6667 Remote Similarity NPD6012 Approved
0.6667 Remote Similarity NPD6319 Approved
0.6667 Remote Similarity NPD6013 Approved
0.6667 Remote Similarity NPD4249 Approved
0.6667 Remote Similarity NPD7983 Approved
0.6638 Remote Similarity NPD5701 Approved
0.6636 Remote Similarity NPD6051 Approved
0.6635 Remote Similarity NPD4786 Approved
0.6634 Remote Similarity NPD7645 Phase 2
0.6602 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6602 Remote Similarity NPD3667 Approved
0.6583 Remote Similarity NPD4632 Approved
0.6581 Remote Similarity NPD6011 Approved
0.6577 Remote Similarity NPD7839 Suspended
0.6569 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6569 Remote Similarity NPD7525 Registered
0.6566 Remote Similarity NPD8264 Approved
0.6545 Remote Similarity NPD7900 Approved
0.6545 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6518 Remote Similarity NPD6083 Phase 2
0.6518 Remote Similarity NPD6084 Phase 2
0.6514 Remote Similarity NPD8034 Phase 2
0.6514 Remote Similarity NPD6079 Approved
0.6514 Remote Similarity NPD8035 Phase 2
0.6509 Remote Similarity NPD3618 Phase 1
0.6486 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6481 Remote Similarity NPD5328 Approved
0.6471 Remote Similarity NPD6929 Approved
0.6449 Remote Similarity NPD7524 Approved
0.6449 Remote Similarity NPD7750 Discontinued
0.6435 Remote Similarity NPD5211 Phase 2
0.6417 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6415 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6415 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6412 Remote Similarity NPD7260 Phase 2
0.6408 Remote Similarity NPD4820 Approved
0.6408 Remote Similarity NPD7514 Phase 3
0.6408 Remote Similarity NPD6931 Approved
0.6408 Remote Similarity NPD7332 Phase 2
0.6408 Remote Similarity NPD4819 Approved
0.6408 Remote Similarity NPD4821 Approved
0.6408 Remote Similarity NPD4822 Approved
0.6408 Remote Similarity NPD6930 Phase 2
0.6404 Remote Similarity NPD5286 Approved
0.6404 Remote Similarity NPD4696 Approved
0.6404 Remote Similarity NPD5285 Approved
0.64 Remote Similarity NPD8039 Approved
0.64 Remote Similarity NPD6942 Approved
0.64 Remote Similarity NPD7339 Approved
0.6381 Remote Similarity NPD7154 Phase 3
0.6378 Remote Similarity NPD7604 Phase 2
0.6373 Remote Similarity NPD4268 Approved
0.6373 Remote Similarity NPD4271 Approved
0.6373 Remote Similarity NPD7145 Approved
0.6372 Remote Similarity NPD4755 Approved
0.6356 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6355 Remote Similarity NPD7334 Approved
0.6355 Remote Similarity NPD6409 Approved
0.6355 Remote Similarity NPD5330 Approved
0.6355 Remote Similarity NPD7146 Approved
0.6355 Remote Similarity NPD6684 Approved
0.6355 Remote Similarity NPD7521 Approved
0.6349 Remote Similarity NPD5983 Phase 2
0.6346 Remote Similarity NPD6902 Approved
0.6339 Remote Similarity NPD5695 Phase 3
0.6337 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6333 Remote Similarity NPD6371 Approved
0.6325 Remote Similarity NPD5141 Approved
0.632 Remote Similarity NPD7100 Approved
0.632 Remote Similarity NPD7101 Approved
0.6308 Remote Similarity NPD6033 Approved
0.6306 Remote Similarity NPD4202 Approved
0.6296 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6293 Remote Similarity NPD5226 Approved
0.6293 Remote Similarity NPD5224 Approved
0.6293 Remote Similarity NPD4633 Approved
0.6293 Remote Similarity NPD5225 Approved
0.6283 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6283 Remote Similarity NPD5221 Approved
0.6283 Remote Similarity NPD5222 Approved
0.6279 Remote Similarity NPD6336 Discontinued
0.6279 Remote Similarity NPD8451 Approved
0.6275 Remote Similarity NPD5776 Phase 2
0.6275 Remote Similarity NPD6932 Approved
0.6275 Remote Similarity NPD6925 Approved
0.6273 Remote Similarity NPD5785 Approved
0.6261 Remote Similarity NPD4700 Approved
0.625 Remote Similarity NPD5282 Discontinued
0.625 Remote Similarity NPD7829 Approved
0.625 Remote Similarity NPD7830 Approved
0.624 Remote Similarity NPD6335 Approved
0.6239 Remote Similarity NPD6903 Approved
0.6239 Remote Similarity NPD6672 Approved
0.6239 Remote Similarity NPD5174 Approved
0.6239 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6239 Remote Similarity NPD5175 Approved
0.6239 Remote Similarity NPD5737 Approved
0.6231 Remote Similarity NPD8448 Approved
0.6228 Remote Similarity NPD5173 Approved
0.6226 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6226 Remote Similarity NPD3669 Approved
0.6226 Remote Similarity NPD5362 Discontinued
0.622 Remote Similarity NPD8444 Approved
0.622 Remote Similarity NPD6921 Approved
0.6216 Remote Similarity NPD7087 Discontinued

Structure

External Identifiers

PubChem CID   11260897
ChEMBL   CHEMBL470549
ZINC  

Physicochemical Properties

Molecular Weight:  518.29
ALogP:  1.3863
MLogP:  3.77
XLogP:  5.772
# Rotatable Bonds:  19
Polar Surface Area:  108.36
# H-Bond Aceptor:  8
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  37

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs